3-amino-1-(2-phenylethyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 120039
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: N1(C(=O)C(c2c1cccc2)N)CCc1ccccc1
• Canonical SMILES: O=C1C(N)c2c(N1CCc1ccccc1)cccc2
• InChI: InChI=1S/C16H16N2O/c17-15-13-8-4-5-9-14(13)18(16(15)19)11-10-12-6-2-1-3-7-12/h1-9,15H,10-11,17H2
• InChIKey: FGTYXPVHDPFLCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2-phenylethyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-amino-1-(2-phenylethyl)-3H-indol-2-one
• Synonyms: 3-amino-1-phenethylindolin-2-one

Database IDs

• PubChem SID: 162214392
• PubChem CID: 43255014

CALCULATED PROPERTIES

• Acid pKa: 14.409013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16373895
• LogD (pH = 7.4): 1.775264
• Log P: 2.1272104
• Molar Refractivity: 75.0641 cm^3
• Polarizability: 29.296387 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true